The CP2K project : input section XC_POTENTIAL

Section XC_POTENTIAL

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%PROPERTIES%LINRES%EPR%PRINT%G_TENSOR%XC%XC_POTENTIAL.

The xc potential to use (CAREFUL: xc potential here refers to potentials that are not derived from an xc functional, but rather are modelled directly. Therefore there is no consistent xc energy available. To still get an energy expression, see ENERGY below. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

ENERGY
ENERGY [NONE,XC_FUNCTIONAL,SUM_EIGENVALUES
How to determine the total energy.
This optional keyword expects a keyword. Default value: NONE
valid keywords: NONE, XC_FUNCTIONAL, FUNCTIONAL, SUM_EIGENVALUES, SOE


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